1-(4-chlorophenyl)-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 709793
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: C1(CC1)(C(=O)NCCc1n(cnn1)C(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(n1cnnc1CCNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-12(2)22-11-20-21-15(22)7-10-19-16(23)17(8-9-17)13-3-5-14(18)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,23)
• InChIKey: NYRUMGMPYIOYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.662892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2196832
• LogD (pH = 7.4): 2.2198346
• Log P: 2.2198365
• 摩尔折射率: 92.0367 cm^3
• 极化性: 34.70515 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5